N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide

C26H22F3N3O3S — CID 71567385

IUPACN-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H22F3N3O3S/c1-18-7-10-20(11-8-18)23-17-24(26(27,28)29)30-32(23)21-12-14-22(15-13-21)36(34,35)31-25(33)16-9-19-5-3-2-4-6-19/h2-8,10-15,17H,9,16H2,1H3,(H,31,33)
InChIKeyPOCGEBMGCNAVLM-UHFFFAOYSA-N
MW513.54 g/mol
LogP5.30
Rot. Bonds7

About N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide

N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide (PubChem CID 71567385) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide
PubChem CID71567385
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC NameN-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H22F3N3O3S/c1-18-7-10-20(11-8-18)23-17-24(26(27,28)29)30-32(23)21-12-14-22(15-13-21)36(34,35)31-25(33)16-9-19-5-3-2-4-6-19/h2-8,10-15,17H,9,16H2,1H3,(H,31,33)
InChIKeyPOCGEBMGCNAVLM-UHFFFAOYSA-N
XLogP5.30
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide?
The IUPAC name of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide (CID 71567385) is N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide.
What is the SMILES notation for N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide?
The canonical SMILES for N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)CCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide?
The InChIKey is POCGEBMGCNAVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-18-7-10-20(11-8-18)23-17-24(26(27,28)29)30-32(23)21-12-14-22(15-13-21)36(34,35)31-25(33)16-9-19-5-3-2-4-6-19/h2-8,10-15,17H,9,16H2,1H3,(H,31,33).
What are the key properties of N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide?
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide has a molecular weight of 513.54 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-phenylpropanamide is sourced from PubChem (CID 71567385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).